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Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs

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Title
Estimating signal and noise of time-resolved X-ray solution scattering data at synchrotrons and XFELs
Author(s)
Jungmin Kim; Jong Goo Kim; Hosung Ki; Chi Woo Ahn; Hyotcherl Ihee
Subject
Signal-to-noise ratio, ; Simulation, ; Solvent cage, ; Time-resolved X-ray liquidography, ; Time-resolved X-ray solution scattering
Publication Date
2020-05
Journal
JOURNAL OF SYNCHROTRON RADIATION, v.27, no.3, pp.633 - 645
Publisher
WILEY-BLACKWELL
Abstract
© 2020. J. Synchrotron Rad. Elucidating the structural dynamics of small molecules and proteins in the liquid solution phase is essential to ensure a fundamental understanding of their reaction mechanisms. In this regard, time-resolved X-ray solution scattering (TRXSS), also known as time-resolved X-ray liquidography (TRXL), has been established as a powerful technique for obtaining the structural information of reaction intermediates and products in the liquid solution phase and is expected to be applied to a wider range of molecules in the future. A TRXL experiment is generally performed at the beamline of a synchrotron or an X-ray free-electron laser (XFEL) to provide intense and short X-ray pulses. Considering the limited opportunities to use these facilities, it is necessary to verify the plausibility of a target experiment prior to the actual experiment. For this purpose, a program has been developed, referred to as S-cube, which is short for a Solution Scattering Simulator. This code allows the routine estimation of the shape and signal-to-noise ratio (SNR) of TRXL data from known experimental parameters. Specifically, S-cube calculates the difference scattering curve and the associated quantum noise on the basis of the molecular structure of the target reactant and product, the target solvent, the energy of the pump laser pulse and the specifications of the beamline to be used. Employing a simplified form for the pair-distribution function required to calculate the solute-solvent cross term greatly increases the calculation speed as compared with a typical TRXL data analysis. Demonstrative applications of S-cube are presented, including the estimation of the expected TRXL data and SNR level for the future LCLS-II HE beamlines
URI
https://pr.ibs.re.kr/handle/8788114/7870
DOI
10.1107/S1600577520002738
ISSN
1600-5775
Appears in Collections:
Center for Nanomaterials and Chemical Reactions(나노물질 및 화학반응 연구단) > 1. Journal Papers (저널논문)
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